iiinova — where your digital self keeps evolving

Gräter lab @graeterlab.bsky.social · 07/07/2025

You want to make your simulations reactive, at little cost? Try KIMMDY. Don't hesitate to reach out if you want to include your favorite chemistry. Super happy to see this online, kudos to the team! www.biorxiv.org/content/10.1...

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Gräter lab @graeterlab.bsky.social · 31/03/2025

A while online now already: Predict the barrier of a reaction without knowing the transition state and in the low data regime using Gaussian Process regr. Led by Evgeni Ulanov, with Ghulam, Kai and Pascal Friederich @ KIT. @mpip-mainz.mpg.de @hitsters.bsky.social pubs.rsc.org/en/content/a...

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Gräter lab @graeterlab.bsky.social · 31/03/2025

Wondering how to predict protein flexibility in a sec? No time to run MD simulations but want to go beyond pLDDT? Check out BBFlow arxiv.org/html/2503.05... Useful in particular for de novo designs. Led by Nico Wolf & Leif Seute, w Seva, Simon, and Jan. @mpip-mainz.mpg.de @hitsters.bsky.social

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Gräter lab @graeterlab.bsky.social · 09/12/2024

First post here: with heavy hearts 😭we said goodbye to @hitsters.bsky.social after 15 stellar years of wonderful science. Thank you Klaus @klaus-tschira-stiftung.de, my fantastic group, and all HITSters. Thanks Johanna & Daniel for the party!! Meet you at the MPI for Polymer Research from January 🚀

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Gräter lab @graeterlab.bsky.social · 23/10/2024

And more of us! It was great to meet you all 🥰 and many many thanks to bring us all together in pretty Brno @BioExcelCoE. @PilarCossio2 @BonomiMax @CG_Martini @HummerLab x.com/RommieAmaro/status/1848995594…

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Gräter lab @graeterlab.bsky.social · 24/09/2024

New record: winning a poster prize after only a few months of PhD research. Congrats Denis, looking forward to more! 🥳 And thanks @P_Friederich for setting up that awesome (I heard) CZS Summer School 2024! @ERC_Research @simplaix @HITStudies

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Gräter lab @graeterlab.bsky.social · 05/08/2024

Job Alert the 2nd - PhD or Postdoc position: join our new team in Mainz to uncover the secrets of mechanoradicals - by #EPR spectroscopy, #redox biology - and close international collaboration with @Dunn_Lab & Zaidel-Bar @TelAvivUni @HFSP @ERC_Research tinyurl.com/y783x8p2

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Gräter lab @graeterlab.bsky.social · 05/08/2024

Job Alert - Postdoc position: Excited about cryoEM/ET, alphafold, integrating experimental data and revealing the inner secrets of collagen's structure? Join us in Mainz! @ERC_Research @mpi_polymer tinyurl.com/y9kvt46n

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Gräter lab @graeterlab.bsky.social · 09/07/2024

After an awesome sabbatical year @epfl_en, time to say goodbye to lake, mountains and amazing colleagues and friends. 😢 Thank you a million times 🙏😍 for having me @corminboeuf_lab @befcorreia @MicheleCeriotti @pschwllr

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Gräter lab @graeterlab.bsky.social · 16/01/2024

Predict reaction barriers by GNNs for complex and dynamic systems in seconds. So far for hydrogen atom transfer but more to come. @ChemicalScience doi.org/10.1039/d3sc03922f Thanks to Kai and all co-authors! @grynova_CCC @P_Friederich @simplaix @ktstiftung @ERC_Research #CompChem

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Gräter lab @graeterlab.bsky.social · 09/11/2023

Passed with flying colors! 🎉We proudly present: 🥁 Dr. Rennekamp @benerenne. Many thanks to committee members @tristanbereau @CompBioPhys and Norbert Frank @UniHeidelberg for insightful and challenging discussions @HITStudies @mattertolife @ERC_Research

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Gräter lab @graeterlab.bsky.social · 11/07/2023

Inspiring talk! And so excited to see our decade-old protein tensegrity work featured by Donald Ingber! 🤩 If you are interested, check it out: "Dynamic prestress in a globular protein" t.co/R6k6GRSzUS t.co/NL5OOXzie4

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Gräter lab @graeterlab.bsky.social · 05/05/2023

🎉🎉🎉Congratulations to MBM's Eric and @jannikbuhr for their poster prize at the Huenfeld workshop www.mpinat.mpg.de/workshop/huenfeld! Jannik and Eric presented their work on KIMMDY 2.0 for reactive Molecular Dynamics simulations. Watch out for the upcoming release & paper. 🎉🎉🎉

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Gräter lab @graeterlab.bsky.social · 15/03/2023

Thanks for the great stay and hospitality at Kobe! 🏯🍙Collaboration on large-scale collagen simulations pushed forward these days at @riken_en with Yuji Sugita, Jaewoon Jung, Matthias Brosz and @benerenne 💪

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Gräter lab @graeterlab.bsky.social · 17/02/2023

#BPS2023 attendees: Come and join us at the T&C symposium on Saturday morning, room 6A, starting 8.30 am! Join talks of @XuhuiHuangChem, @palermo_lab, myself and many more! I'll talk about ML for reactive molecular simulations👇

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Gräter lab @graeterlab.bsky.social · 03/08/2022

Two best friends 🧑‍🤝‍🧑holding on to letting go: Our new study on vinculin-talin is out on bioRxiv, with a crisp mix of magnetic tweezers, simulations, actin bundling and cell experiments. Fantastic collaboration with @RafaTRojo, Medalia lab @UZH_ch, Geiger lab @WeizmannScience. 🧵

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Gräter lab @graeterlab.bsky.social · 02/06/2022

🥳Our amazing MBM PhD student @IsabelMMartin graduated with summa cum laude - congratulations again, Dr. Isabel!! Your ILK and INCENP dynamics convinced the whole committee, @diz_lab, @Rebecca_Wade_C and Ilka Bischofs-Pfeiffer. It was a great pleasure to have you at @HITStudies! t.co/Vuw...

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Gräter lab @graeterlab.bsky.social · 10/11/2021

Well deserved, Florian!! 🥳 Nice photo, Ulrich! Stay tuned for Florian's upcoming papers on vinculin, talin and their crosstalk! For now I refer you to his Magdeburg-hemispheres-turn-into-protein figure in this review t.co/uQXmu0aKB9 👇 t.co/1U3msBJ3Bi

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Gräter lab @graeterlab.bsky.social · 27/01/2021

Join my group at @HITStudies & @UniHeidelberg! I’m currently searching for a #Postdoc in computational #biochemistry to work in the @ERC_Research funded project “Mechanoradicals in Collagen”. Apply here: t.co/GVpF8Z3Bct #jobs #heidelberg #germany

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Gräter lab @graeterlab.bsky.social · 09/12/2020

Very grateful and excited to win an #ERCCoG! Thanks to the ERC reviewers & panel and our collaborators for support. We will start to work with full forces on radicals, collagen, and ageing. Check this to get an idea what we are so excited about: www.nature.com/articles/s41467-020-…

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